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Chemical ID: 5087148
Chemical ID:
5087148
Name [?]:
2-[2-[(2-chlorophenyl)carbamoyl]-1-methyl-ethyl]hexanoate
SMILES [?]:
CCCCC(C(C)CC(=O)Nc1ccccc1Cl)C(=O)[O-]
InChi [?]:
InChI=1/C16H22ClNO3/c1-3-4-7-12(16(20)21)11(2)10-15(19)18-14-9-6-5-8-13(14)17/h5-6,8-9,11-12H,3-4,7,10H2,1-2H3,(H,18,19)(H,20,21)/p-1
InChi Info:
AuxInfo=1/1/N:1,7,2,3,15,14,4,16,13,8,6,5,17,12,9,19,18,11,10,20,21/E:(20,21)/rA:21cCCCCCCCCCONCCCCCCClCOO-/rB:s1;s2;s3;s4;s5;s6;s6;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s17;s5;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H21ClNO3- |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | -30.6287 |
Area: | 532.36 |
Solvation: | -43.9377 |
Coulombic: | -20.6582 |
Bond Count [?]
All: | 21 |
Single: | 16 |
Double: | 5 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 310.796 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.65 |
LogP (Chemaxon): | 3.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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